Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005639

Phytochemical name: Cotinine

Synonymous chemical names:
cotinine

External chemical identifiers:
CID:CID_854019, ChEMBL:CHEMBL578211, ChEBI:CHEBI:68641, ZINC:ZINC000000402766, FDASRS:K5161X06LL, SureChEMBL:SCHEMBL49060, MolPort-001-742-588

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Chemical structure information

SMILES:
O=C1CC[C@H](N1C)c1cccnc1

InChI:
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1

InChIKey:
UIKROCXWUNQSPJ-VIFPVBQESA-N

DeepSMILES:
O=CCC[C@H]N5C))ccccnc6

Functional groups:
CC(=O)N(C)C, cnc

Link to spectral information:
MSBNK-UFZ-UF413004, MSBNK-UFZ-UF413003, MSBNK-UFZ-UF413002, MSBNK-UFZ-UA006801, MSBNK-LCSB-LU051106, MSBNK-LCSB-LU051105, MSBNK-LCSB-LU051104, MSBNK-LCSB-LU051103, MSBNK-LCSB-LU051102, MSBNK-LCSB-LU051101, MSBNK-Eawag-EQ328209, MSBNK-Eawag-EQ328208, MSBNK-UFZ-UF413001, MSBNK-Eawag-EQ328206, MSBNK-Eawag-EQ328205, MSBNK-Eawag-EQ328204, MSBNK-Eawag-EQ328203, MSBNK-Eawag-EQ328202, MSBNK-Eawag-EQ328201, MSBNK-Athens_Univ-AU228306, MSBNK-Athens_Univ-AU228305, MSBNK-Athens_Univ-AU228304, MSBNK-Eawag-EQ328207, MSBNK-Athens_Univ-AU228303, MSBNK-Athens_Univ-AU228302, MSBNK-Athens_Univ-AU228301

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(c2cccnc2)N1

Scaffold Graph/Node level:
OC1CCC(C2CCCNC2)N1

Scaffold Graph level:
CC1CCC(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Pyrrolidinylpyridines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids, Ornithine alkaloids

NP Classifier Class: Pyridine alkaloids, Pyrrolidine alkaloids

NP-Likeness score: -0.417

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Chemical structure download